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CHEMBRIDGE-ZINC02447314

 MMsINC code: MMs00709262
Type: Neutral
Formula: C17H19N3O3
SMILES:   O1CCCC1CNc1nc2CC(CC(=O)c2cn1)c1occc1
InChI:   InChI=1/C17H19N3O3/c21-15-8-11(16-4-2-6-23-16)7-14-13(15)10-19-17(20-14)18-9-12-3-1-5-22-12/h2,4,6,10-12H,1,3,5,7-9H2,(H,18,19,20)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.36008  SlogP: 2.57317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316626  Sterimol/B1: 2.2057  Sterimol/B2: 3.25068  Sterimol/B3: 3.60006
  Sterimol/B4: 7.05542  Sterimol/L: 18.4121 
 
 Surface and Volume Properties
  Accessible surface: 578.767  Positive charged surface: 407.265  Negative charged surface: 171.503  Volume: 296.125
  Hydrophobic surface: 469.148  Hydrophilic surface: 109.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.